Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5176091

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(C(C)(C)C)cc4)C3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176091
Phase Preclinical
Structure Type MOL
InChI Key HUQDTEDXUHQISP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.45
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O3
MW 406.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 6.54 6.54 286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 286.0 nM 6.54 Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 2... 35077170

Literature References

PubMed DOI Target Context # Activities
35077170 10.1021/acs.jmedchem.1c01979 Sphingosine 1-phosphate receptor 1 2
35077170 10.1021/acs.jmedchem.1c01979 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine